2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide

C22H24N5O2S+ — CID 25151978

IUPAC2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)nc(CC[n+]1ccc(N)cc1)n2C
InChIInChI=1S/C22H23N5O2S/c1-25-21-9-8-19(30(28,29)26(2)18-6-4-3-5-7-18)16-20(21)24-22(25)12-15-27-13-10-17(23)11-14-27/h3-11,13-14,16,23H,12,15H2,1-2H3/p+1
InChIKeyOPUGVDSBTGMQMP-UHFFFAOYSA-O
MW422.53 g/mol
LogP2.51
Rot. Bonds6

About 2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide

2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide (PubChem CID 25151978) has the molecular formula C22H24N5O2S+ and a molecular weight of 422.53 g/mol. Its IUPAC name is 2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide
PubChem CID25151978
Molecular FormulaC22H24N5O2S+
Molecular Weight422.53 g/mol
Exact Mass422.16
IUPAC Name2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)nc(CC[n+]1ccc(N)cc1)n2C
InChIInChI=1S/C22H23N5O2S/c1-25-21-9-8-19(30(28,29)26(2)18-6-4-3-5-7-18)16-20(21)24-22(25)12-15-27-13-10-17(23)11-14-27/h3-11,13-14,16,23H,12,15H2,1-2H3/p+1
InChIKeyOPUGVDSBTGMQMP-UHFFFAOYSA-O
XLogP2.51
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide (CID 25151978) is 2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide is CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)nc(CC[n+]1ccc(N)cc1)n2C.
What is the InChIKey of 2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide?
The InChIKey is OPUGVDSBTGMQMP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23N5O2S/c1-25-21-9-8-19(30(28,29)26(2)18-6-4-3-5-7-18)16-20(21)24-22(25)12-15-27-13-10-17(23)11-14-27/h3-11,13-14,16,23H,12,15H2,1-2H3/p+1.
What are the key properties of 2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide?
2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide has a molecular weight of 422.53 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminopyridin-1-ium-1-yl)ethyl]-N,1-dimethyl-N-phenylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 25151978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).